TY - JOUR
T1 - DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center
AU - Solano, Jesús Ramírez
AU - Baños, Alejandro Trejo
AU - Durán, Álvaro Miranda
AU - Quiroz, Eliel Carvajal
AU - Irisson, Miguel Cruz
N1 - Publisher Copyright:
© 2017, Springer-Verlag GmbH Germany.
PY - 2017/10/1
Y1 - 2017/10/1
N2 - In the development of quantum computing and communications, improvements in materials capable of single photon emission are of great importance. Advances in single photon emission have been achieved experimentally by introducing nitrogen-vacancy (N-V) centers on diamond nanostructures. However, theoretical modeling of the anisotropic effects on the electronic properties of these materials is almost nonexistent. In this study, the electronic band structure and density of states of diamond nanowires with N-V defects were analyzed through first principles approach using the density functional theory and the supercell scheme. The nanowires were modeled on two growth directions [001] and [111]. All surface dangling bonds were passivated with hydrogen (H) atoms. The results show that the N-V introduces multiple trap states within the energy band gap of the diamond nanowire. The energy difference between these states is influenced by the growth direction of the nanowires, which could contribute to the emission of photons with different wavelengths. The presence of these trap states could reduce the recombination rate between the conduction and the valence band, thus favoring the single photon emission.
AB - In the development of quantum computing and communications, improvements in materials capable of single photon emission are of great importance. Advances in single photon emission have been achieved experimentally by introducing nitrogen-vacancy (N-V) centers on diamond nanostructures. However, theoretical modeling of the anisotropic effects on the electronic properties of these materials is almost nonexistent. In this study, the electronic band structure and density of states of diamond nanowires with N-V defects were analyzed through first principles approach using the density functional theory and the supercell scheme. The nanowires were modeled on two growth directions [001] and [111]. All surface dangling bonds were passivated with hydrogen (H) atoms. The results show that the N-V introduces multiple trap states within the energy band gap of the diamond nanowire. The energy difference between these states is influenced by the growth direction of the nanowires, which could contribute to the emission of photons with different wavelengths. The presence of these trap states could reduce the recombination rate between the conduction and the valence band, thus favoring the single photon emission.
KW - DFT
KW - Diamond nanowires
KW - Nitrogen-vacancy
KW - Single photon emission
UR - http://www.scopus.com/inward/record.url?scp=85029955150&partnerID=8YFLogxK
U2 - 10.1007/s00894-017-3462-1
DO - 10.1007/s00894-017-3462-1
M3 - Artículo
C2 - 28952031
AN - SCOPUS:85029955150
SN - 1610-2940
VL - 23
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
IS - 10
M1 - 292
ER -